10192618

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

16

8

8

8

8

7

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

5

6

6

6

7

7

8

8

8

9

9

10

10

10

7

9

11

20

12

21

11

12

7

8

14

10

11

9

12

13

15

16

17

18

19

1

1

1

1

1

1

2

2

1

1

1

1

1

1

1

1

1

1

1

1

1

7

1

10

6

11

2

1

8

6

9

12

13

1

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

0.8229

3.2895

-3.5597

1.9157

-2.5013

-0.1383

1.1083

-1.2513

-0.9373

1.6103

2.1152

-2.474

-1.3971

-0.2091

-1.1046

-1.5227

1.8369

2.5331

0.8681

3.9642

-4.3743

-1.6851

-0.0275

-0.4106

1.7853

1.6038

0.4935

-0.2688

-0.4409

-1.3187

-0.7388

0.6251

0.3827

-1.0325

0.9732

-0.8028

-2.2428

0.1167

-1.326

-1.3556

0.5428

0.1124

0.7163

0.4466

0.103

0.5945

-0.0303

-0.4843

-0.3872

-0.305

0.8979

-1.7498

0.2667

-0.0684

-1.2178

-1.3805

1.8497

0.8946

-2.3982

-1.6724

-2.2702

0.8729

0.2619

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

009B86EA00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

19.4577

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

45.783

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10219947 1 16515682230306888326

12423570 1 10297265709866897686

12932764 1 18337400327240951215

13839132 238 18410863178279448916

14325111 11 18334292063192178313

14390081 3 18411418388986645713

15310529 11 16200156460942251783

15775835 57 18262238803013778329

16945 1 18412536630629267462

170605 34 18272649073320385901

19973954 147 18130795512191659217

20645464 45 18410858767369154187

20653085 51 17916321471400478177

20671657 53 16771851865458163902

21028194 46 18113898264698102115

21040471 1 18041008335941901431

230 275 18334859415560905077

23211744 41 18270682102990117018

23235685 24 17748826323589754502

23402539 116 18341035415571865335

2748010 2 17974018532867398931

305870 269 18115300060366533491

3248919 1 17346312644833868063

5084963 1 17313101930160225103

53812653 166 18335701598439058777

7364860 26 18194397797298023923

8030462 33 18187933828910288191

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

222.35

4.43

1.58

1.08

1.88

0.01

0.42

1.06

-0.29

-0.08

-0.45

-0.61

-0.22

0.35

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

441.164

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

133.6

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

5

4

7

6

2

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

14

1 -0.46

11 0.66

12 0.66

14 0.36

2 -0.65

20 0.5

21 0.5

3 -0.65

4 -0.57

5 -0.57

6 -0.9

7 0.56

8 0.33

9 0.23

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

9

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 5 acceptor

1 6 cation

1 6 donor

3 2 4 11 anion

3 3 5 12 anion

5 1 6 7 8 9 rings

12

2

2

0

0

0

0

0

1

1